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Neu in SCIGRESS

Hier sind die jeweiligen Neuerungen der SCIGRESS Versionen aufgelistet.

SCIGRESS 3.4

SCIGRESS 3.4

  • General-purpose quantum-chemical package niedoida available on Windows, Linux and MacOS. New methods implemented: Ab initio: HF, MP2,
    • DFT: SVWN, BLYP, B3LYP, B3LYP5, B2PLYP, PW91, PBE, PBE0,
    • Basis sets: CNDO, STO-2G, STO-3G, STO-6G, 3-21G, 4-31G, 6-31G, 6-311G, 6-31G*, 6-31G**, 6-311G*, 6-311G**, 6-31+G*, 6-311+G*, 6-31++G**, 6-311++G**, 6-311++G(2d,2p), 6-311++G(3df,3pd), DZVP-DFT-orbital, FPGA, DF-Ahlrichs, DF-DeMon, DF-DeGauss-A1, DF-DeGauss-A2, DF-Weigend, def2-SVP, def2-SVPD, def2-TZVP, def2-TZVPD, def2-TZVPP, def2-TZVPPD, def2-QZVP, def2-QZVPD, def2-QZVPP, def2-QZVPPD, Poisson-MP2-standard-DZ, Poisson-MP2-DZ, G94-Poisson-MP2-DZ.
    • Population analysis: Mulliken, Löwdin, Hirshfeld, Voronoi, Bader,
    • Bond order analysis: Nalewajski-Mrozek, Mayer, Gopinathan-Jug.
  • Parallelized DFT, semi-empirical and molecular dynamics calculation on Windows, Linux and MacOS.
  • Calculation of larger systems (64-bit support) for DFT, semi-empirical and MD calculation.
  • Performance improvement of Spreadsheet.
  • Improved parallelization for non-MPI LAMMPS for Windows.
  • External validation set support in QSAR.
  • Bugfixing